Information card for entry 7245626

Structure parameters

• Chemical name: 4,5-dibromo-1-methyl-2-(prop-2-yn-1-yl)-1,2-dihydropyridazine-3,6-dione
• Formula: C8 H6 Br2 N2 O2
• Calculated formula: C8 H6 Br2 N2 O2
• SMILES: BrC1=C(Br)C(=O)N(N(C1=O)CC#C)C
• Title of publication: Bioorthogonal site-selective conjugation of fluorescent dyes to antibodies: method and potential applications
• Authors of publication: Grossenbacher, Philipp; Essers, Maria C.; Moser, Joël; Singer, Simon A.; Häusler, Stephanie; Stieger, Bruno; Rougier, Jean-Sébastien; Lochner, Martin
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 28306 - 28317
• a: 7.5776 ± 0.0001 Å
• b: 14.7143 ± 0.0002 Å
• c: 17.7153 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1975.24 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No